2-amino-5-iodo-4-methylbenzonitrile

C8H7IN2 — CID 147196701

IUPAC2-amino-5-iodo-4-methylbenzonitrile
SMILESCc1cc(N)c(C#N)cc1I
InChIInChI=1S/C8H7IN2/c1-5-2-8(11)6(4-10)3-7(5)9/h2-3H,11H2,1H3
InChIKeyCCNAXNYZMPVHLT-UHFFFAOYSA-N
MW258.06 g/mol
LogP2.05
Rot. Bonds

About 2-amino-5-iodo-4-methylbenzonitrile

2-amino-5-iodo-4-methylbenzonitrile (PubChem CID 147196701) has the molecular formula C8H7IN2 and a molecular weight of 258.06 g/mol. Its IUPAC name is 2-amino-5-iodo-4-methylbenzonitrile.

Molecular Properties

Compound Name2-amino-5-iodo-4-methylbenzonitrile
PubChem CID147196701
Molecular FormulaC8H7IN2
Molecular Weight258.06 g/mol
Exact Mass257.97
IUPAC Name2-amino-5-iodo-4-methylbenzonitrile
SMILESCc1cc(N)c(C#N)cc1I
InChIInChI=1S/C8H7IN2/c1-5-2-8(11)6(4-10)3-7(5)9/h2-3H,11H2,1H3
InChIKeyCCNAXNYZMPVHLT-UHFFFAOYSA-N
XLogP2.05
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.06
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-iodo-4-methylbenzonitrile?
The IUPAC name of 2-amino-5-iodo-4-methylbenzonitrile (CID 147196701) is 2-amino-5-iodo-4-methylbenzonitrile.
What is the SMILES notation for 2-amino-5-iodo-4-methylbenzonitrile?
The canonical SMILES for 2-amino-5-iodo-4-methylbenzonitrile is Cc1cc(N)c(C#N)cc1I.
What is the InChIKey of 2-amino-5-iodo-4-methylbenzonitrile?
The InChIKey is CCNAXNYZMPVHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7IN2/c1-5-2-8(11)6(4-10)3-7(5)9/h2-3H,11H2,1H3.
What are the key properties of 2-amino-5-iodo-4-methylbenzonitrile?
2-amino-5-iodo-4-methylbenzonitrile has a molecular weight of 258.06 g/mol, XLogP of 2.05, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-iodo-4-methylbenzonitrile is sourced from PubChem (CID 147196701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).